Table 1.
Compounds identified in P. officinalis 50% MeOH fraction using UHPLC-QTOF-MS/MS.
| No | Compound Name | RT (min) | Formula | Error (ppm) | mσ | Observed [M − H]− | Major Fragments (%) |
|---|---|---|---|---|---|---|---|
| 1 | Danshensu | 2.9 | C9H10O5 | 0.3 | 1 | 197.0455 | 179.0350 (46), 135.0445 (27), 123.0456 (23) |
| 2 | Menisdaurin | 3.7 | C14H19NO7 | 1 | 7.6 | 312.1086 | 132.0378 (100), 294.0830 (4) |
| 3 | 3-O-(E)-caffeoyl-threonic acid | 4.5 | C13H14O8 | −1.2 | 2 | 297.0619 | 135.0293 (100), 179.0361 (21), 161.0263 (6) |
| 4 | 2-O-(E)-caffeoyl-l-threonic acid | 5 | C13H14O8 | 1.6 | 4.4 | 297.0611 | 135.0293 (100), 179.0346 (17), 161.0245 (11) |
| 5 | Lycoperodine-1 | 5.3 | C12H12N2O2 | 0.5 | 2.3 | 215.0825 | 171.0926 (28), 142.0655 (5), 116.0509 (6) |
| 6 | Chlorogenic acid | 5.7 | C16H18O9 | −1 | 5.7 | 353.0882 | 191.0567 (100) |
| 7 | Actinidioionoside | 5.9 | C19H34O9 | 1 | 4.2 | 405.2126 | 225.1494 (10); 179.0560 (10); 167.1073 (11) |
| 8 | Caffeic acid | 6 | C9H8O4 | −1.6 | 1.8 | 179.0262 | 135.0372 (95) |
| 9 | Cryptochlorogenic acid | 6.2 | C16H18O9 | −1.1 | 8.9 | 353.0882 | 191.0567 (100), 179.0355 (88), 173.0459 (83) |
| 10 | 3′−O-(E)-feruloyl-α-sorbopyranosyl-(2′→1)-α-glucopyranoside | 6.3 | C22H30O14 | −1.7 | 7.6 | 517.1572 | 341.1105 (24); 175.0407 (100); 160.0172 (57) |
| 11 | 2-O-(E)-caffeoyl-d-glyceric acid | 6.8 | C12H12O7 | 1 | 1.4 | 267.0508 | 161.0242 (100), 133.0288 (14), 179.0356(11) |
| 12 | 4-O-(E)-caffeoyl-l-threonic acid | 6.9 | C13H14O8 | −0.1 | 8.3 | 297.0616 | 135.0293 (100), 179.0355 (44), 161.0237 (9) |
| 13 | Neochlorogenic acid | 7.0 | C16H18O9 | 0 | 12.1 | 353.0882 | 191.0567 (100) |
| 14 | 3-O-(E)-caffeoyl-glyceric acid | 7.1 | C12H12O7 | 0.6 | 7.1 | 267.0509 | 179.0352 (24); 161.0244 (100); 135.0446 (21) |
| 15 | 3-O-p-coumaroylquinic acid | 7.2 | C16H18O8 | 1.4 | 10.8 | 337.0924 | 191.0560 (100); 163.0398 (5) |
| 16 | 4-O-p-coumaroylquinic acid | 7.4 | C16H18O8 | 0.8 | 19.4 | 337.0926 | 191.0552 (16); 173.0455 (100); 163.0410 (20) |
| 17 | 5-O-p-coumaroylquinic acid | 8.4 | C16H18O8 | 1.4 | 17.7 | 337.0924 | 191.0561 (100) |
| 18 | Globoidnan B | 9.7 | C27H22O12 | −1.3 | 8.3 | 537.1046 | 493.1135 (24); 339.0503 (100); 295.0604 (58) |
| 19 | Rutin | 10.2 | C27H30O16 | −0.5 | 10.9 | 609.1464 | 300.0277 (68), 271.0249 (100) |
| 20 | Nicotiflorin isomer | 10.4 | C27H30O15 | 1.8 | 8 | 593.1501 | 284.0320 (83); 255.0295 (100) |
| 21 | Quercetin 3-O-β-glucoside | 10.5 | C21H20O12 | −2.1 | 8.4 | 463.0892 | 300.0284 (100), 271.0256 (100) |
| 22 | Yunnaneic acid E | 10.9 | C27H24O14 | 0.2 | 4.9 | 571.1092 | 527.1195 (23), 285.0766 (100), 241.0867 (81) |
| 23 | Quercetin 3-O-(6″-O-malonyl)-β-glucoside | 11.2 | C24H22O15 | 1.7 | 5.6 | 549.0876 | 505.0976 (70), 300.0273 (88) |
| 24 | Nicotiflorin | 11.4 | C27H30O15 | 1.5 | 13.1 | 593.1503 | 284.0317 (65), 255.0290 (88) |
| 25 | Astragalin | 11.7 | C21H20O11 | −1.6 | 5.6 | 447.094 | 284.0328 (42), 255.0301 (93) |
| 26 | Shimobashiric acid C | 11.9 | C36H32O16 | 1.5 | 21.6 | 719.1607 | 359.0766 (100), 161.0239 (11), 539.1191 (6) |
| 27 | Rosmarinic acid | 12.4 | C18H16O8 | −0.2 | 6.4 | 359.0773 | 161.0247 (100), 197.0455 (87), 179.0345 (33) |
| 28 | Kaempferol 3-O-(6″-O-malonyl)-β-glucoside | 12.6 | C24H22O14 | −0.5 | 8.1 | 533.094 | 489.1044 (54), 284.0328 (89) |
| 29 | Monardic acid A | 12.7 | C27H22O12 | 0.6 | 15 | 537.1035 | 493.1128 (4); 295.0628 (100); 185.0240 (25) |
| 30 | Yunnaneic acid E-1 | 12.9 | C26H22O11 | −1 | 9 | 509.1094 | 329.0672 (40); 285.0768 (100); 135.0445 (38) |
| 31 | Lithospermic acid A | 13 | C27H22O12 | −2.9 | 5.6 | 537.1054 | 493.1131 (6); 295.0601 (100); 185.0240 (25) |
| 32 | Pulmonarioside A | 13.3 | C47H52O24 | 1 | 15.9 | 999.2766 | 853.2179 (100), 809.2258 (16), 485.1282 (37) |
| 33 | Salvianolic acid H | 13.5 | C27H22O12 | 0.9 | 17 | 537.1034 | 493.1123 (22); 359.0763 (69); 295.0605 (100) |
| 34 | Lithospermic acid B | 13.7 | C36H30O16 | 2.4 | 9.9 | 717.1444 | 519.0915 (63); 321.0392 (100) |
| 35 | Pulmonarioside B | 13.9 | C48H54O24 | −1.3 | 15.2 | 1013.2946 | 867.2370 (89); 823.247 (98); 499.1469 (53) |
| 36 | Yunnaneic acid B | 14 | C54H46O25 | 0 | 62.2 | 1093.2255 | 537.1043 (100); 555.1151 (40); 295.0613 (8) |
| 37 | Globoidnan A | 14.9 | C26H20O10 | 1 | 11.6 | 491.0979 | 311.0557 (100), 267.0658 (79) |
| 38 | Pulmitric acid A | 15 | C28H24O12 | 0.9 | 42.8 | 551.119 | 463.1394 (34); 295.0608 (100); 255.0657 (60) |
| 39 | Pulmitric acid B | 15.3 | C27H20O12 | −0.5 | 13.6 | 535.0885 | 359.0768 (38); 177.0197 (100) |
| 40 | Isosalvianolic acid A | 15.6 | C26H22O10 | 2.3 | 18.9 | 493.1134 | 295.0601 (100); 185.0250 (15) |
| 41 | Isosalvianolic acid A-1 | 15.7 | C26H22O10 | 1.3 | 4.5 | 493.1134 | 295.0601 (100); 185.0250 (21) |
| 42 | Isosalvianolic acid A isomer | 15.8 | C26H22O10 | −10.4 | 39 | 493.1134 | 295.0601 (100); 359.0775 (36); 185.0250 (11) |
| 43 | Rosmarinic acid methyl ester | 15.9 | C19H18O8 | −0.9 | 10.5 | 373.0932 | 179.0353 (53); 135.0445 (25) |
| 44 | Salvianolic acid H-9″-methylester | 16.4 | C28H24O12 | 1 | 10.9 | 551.1189 | 519.0919 (15); 359.0766 (48); 193.0502 (100) |
| 45 | Lycopic acid C | 20.6 | C27H19O11 | 1.6 | 25.6 | 519.0933 | 339.0499 (100),161.0227 (14), 179.0337 (5) |